PhenolicsDB MS/MS spectrum

Daniel Quiroz and Jessica Cooperstone1*

1Horticulture and Crop Science Department, Ohio State University

*quirozmoreno.1@osu.edu

Package

PhenolicsDB 0.4.2

1 Negative polarity

1.1 2,3-Dihydroxybenzoic acid Negative polarity at 20 CE

1.2 2,3-Dihydroxybenzoic acid Negative polarity at 40 CE

1.3 2,4,6-Trihydroxybenzaldehyde Negative polarity at 20 CE

1.4 2,4,6-Trihydroxybenzaldehyde Negative polarity at 40 CE

1.5 2,5-Dihydroxybenzoic acid Negative polarity at 20 CE

1.6 2,5-Dihydroxybenzoic acid Negative polarity at 40 CE

1.7 2,6-Dihydroxybenzoic acid Negative polarity at 20 CE

1.8 2,6-Dihydroxybenzoic acid Negative polarity at 40 CE

1.9 3-Hydroxybenzaldehyde Negative polarity at 20 CE

1.10 3-Hydroxybenzaldehyde Negative polarity at 40 CE

1.11 3-O-Caffeoylquinic acid (IUPAC) Negative polarity at 20 CE

1.12 3-O-Caffeoylquinic acid (IUPAC) Negative polarity at 40 CE

1.13 3-O-Caffeoylquinic acid (IUPAC) Negative polarity at 60 CE

1.14 3-O-Caffeoylquinic acid (IUPAC) Negative polarity at 80 CE

1.15 3-O-methyl Quercetin Negative polarity at 20 CE

1.16 3-O-Methyl quercetin Negative polarity at 20 CE

1.17 3-O-methyl Quercetin Negative polarity at 40 CE

1.18 3-O-Methyl quercetin Negative polarity at 40 CE

1.19 3-O-methyl Quercetin Negative polarity at 60 CE

1.20 3-O-methyl Quercetin Negative polarity at 80 CE

1.21 3,4-Dihydroxybenzoic acid Negative polarity at 20 CE

1.22 3,4-Dihydroxybenzoic acid Negative polarity at 40 CE

1.23 4-Hydroxybenzaldehyde Negative polarity at 20 CE

1.24 4-Hydroxybenzaldehyde Negative polarity at 40 CE

1.25 4-O-Caffeoylquinic acid (IUPAC) Negative polarity at 20 CE

1.26 4-O-Caffeoylquinic acid (IUPAC) Negative polarity at 40 CE

1.27 4-O-Caffeoylquinic acid (IUPAC) Negative polarity at 60 CE

1.28 4-O-Caffeoylquinic acid (IUPAC) Negative polarity at 80 CE

1.29 4prime-O-Methyl kaempferol Negative polarity at 20 CE

1.30 4prime-O-Methyl kaempferol Negative polarity at 40 CE

1.31 4prime-O-Methyl quercetin Negative polarity at 20 CE

1.32 4prime-O-Methyl quercetin Negative polarity at 40 CE

1.33 4prime-O-Methyl quercetin Negative polarity at 60 CE

1.34 4prime-O-Methyl quercetin Negative polarity at 80 CE

1.35 5-O-Caffeoylquinic acid (IUPAC) Negative polarity at 20 CE

1.36 5-O-Caffeoylquinic acid (IUPAC) Negative polarity at 40 CE

1.37 5-O-Caffeoylquinic acid (IUPAC) Negative polarity at 60 CE

1.38 5-O-Caffeoylquinic acid (IUPAC) Negative polarity at 80 CE

1.39 6-Hydroxy-7-methoxycoumarin Negative polarity at 20 CE

1.40 6-Hydroxy-7-methoxycoumarin Negative polarity at 40 CE

1.41 6-Hydroxy-7-methoxycoumarin Negative polarity at 60 CE

1.42 6-Hydroxy-7-methoxycoumarin Negative polarity at 80 CE

1.43 6,7-Dihydroxycoumarin Negative polarity at 20 CE

1.44 6,7-Dihydroxycoumarin Negative polarity at 40 CE

1.45 6,7-Dihydroxycoumarin Negative polarity at 60 CE

1.46 6,7-Dihydroxycoumarin Negative polarity at 80 CE

1.47 Apigenin Negative polarity at 20 CE

1.48 Apigenin Negative polarity at 40 CE

1.49 Apigenin Negative polarity at 60 CE

1.50 Apigenin Negative polarity at 80 CE

1.51 Ascorbic acid Negative polarity at 20 CE

1.52 Ascorbic acid Negative polarity at 40 CE

1.53 Caffeic acid Negative polarity at 20 CE

1.54 Caffeic acid Negative polarity at 40 CE

1.55 Catechin Negative polarity at 20 CE

1.56 Catechin Negative polarity at 40 CE

1.57 Cinnamic acid Negative polarity at 20 CE

1.58 Cinnamic acid Negative polarity at 40 CE

1.59 Citramalic acid Negative polarity at 20 CE

1.60 Citramalic acid Negative polarity at 40 CE

1.61 Citramalic acid Negative polarity at 60 CE

1.62 Citramalic acid Negative polarity at 80 CE

1.63 Corosolic acid Negative polarity at 20 CE

1.64 Cyanidin 3-O-galactoside Negative polarity at 20 CE

1.65 Cyanidin 3-O-galactoside Negative polarity at 40 CE

1.66 Cyanidin 3-O-galactoside Negative polarity at 60 CE

1.67 Cyanidin 3-O-galactoside Negative polarity at 80 CE

1.68 Ellagic acid Negative polarity at 20 CE

1.69 Ellagic acid Negative polarity at 40 CE

1.70 Epicatechin Negative polarity at 20 CE

1.71 Epicatechin Negative polarity at 40 CE

1.72 Eriodictyol 7-O-glucoside Negative polarity at 20 CE

1.73 Eriodictyol 7-O-glucoside Negative polarity at 40 CE

1.74 Eriodictyol 7-O-glucoside Negative polarity at 60 CE

1.75 Eriodictyol 7-O-glucoside Negative polarity at 80 CE

1.76 Eriodictyol 7-O-neohesperidoside Negative polarity at 20 CE

1.77 Eriodictyol 7-O-neohesperidoside Negative polarity at 40 CE

1.78 Eriodictyol 7-O-rutinoside Negative polarity at 20 CE

1.79 Eriodictyol 7-O-rutinoside Negative polarity at 40 CE

1.80 Ferulic acid Negative polarity at 20 CE

1.81 Ferulic acid Negative polarity at 40 CE

1.82 Fisetin Negative polarity at 20 CE

1.83 Fisetin Negative polarity at 40 CE

1.84 Gallic acid Negative polarity at 20 CE

1.85 Gallic acid Negative polarity at 40 CE

1.86 Glucose Negative polarity at 20 CE

1.87 Herbacetin Negative polarity at 20 CE

1.88 Herbacetin Negative polarity at 40 CE

1.89 Isoquercitroside Negative polarity at 20 CE

1.90 Isoquercitroside Negative polarity at 40 CE

1.91 Isorhamnetin 3-O-rutinoside Negative polarity at 20 CE

1.92 Isorhamnetin 3-O-rutinoside Negative polarity at 40 CE

1.93 Kaempferol 3-O-glucoside Negative polarity at 20 CE

1.94 Kaempferol 3-O-glucoside Negative polarity at 40 CE

1.95 Kaempferol 3-O-rutinoside Negative polarity at 20 CE

1.96 Kaempferol 3-O-rutinoside Negative polarity at 40 CE

1.97 Kaempferol Negative polarity at 20 CE

1.98 Kaempferol Negative polarity at 40 CE

1.99 Malic acid Negative polarity at 20 CE

1.100 Melezitose Negative polarity at 20 CE

1.101 Melezitose Negative polarity at 40 CE

1.102 Naringenin Negative polarity at 20 CE

1.103 Naringenin Negative polarity at 40 CE

1.104 Naringin Negative polarity at 20 CE

1.105 Naringin Negative polarity at 40 CE

1.106 p-Coumaric acid Negative polarity at 20 CE

1.107 p-Coumaric acid Negative polarity at 40 CE

1.108 Phloretin Negative polarity at 20 CE

1.109 Phloretin Negative polarity at 40 CE

1.110 Phloridzin Negative polarity at 20 CE

1.111 Phloridzin Negative polarity at 40 CE

1.112 Procyanidin A2 Negative polarity at 20 CE

1.113 Procyanidin A2 Negative polarity at 40 CE

1.114 Procyanidin B1 Negative polarity at 20 CE

1.115 Procyanidin B1 Negative polarity at 40 CE

1.116 Procyanidin B2 Negative polarity at 20 CE

1.117 Procyanidin B2 Negative polarity at 40 CE

1.118 Procyanidin B3 Negative polarity at 20 CE

1.119 Procyanidin B3 Negative polarity at 40 CE

1.120 Procyanidin C1 Negative polarity at 20 CE

1.121 Procyanidin C1 Negative polarity at 40 CE

1.122 Procyanidin Negative polarity at 20 CE

1.123 Procyanidin Negative polarity at 40 CE

1.124 Quercetin 3-O-arabinofuranoside Negative polarity at 20 CE

1.125 Quercetin 3-O-arabinofuranoside Negative polarity at 40 CE

1.126 Quercetin 3-O-arabinofuranoside Negative polarity at 60 CE

1.127 Quercetin 3-O-arabinofuranoside Negative polarity at 80 CE

1.128 Quercetin 3-O-arabinopyranoside Negative polarity at 20 CE

1.129 Quercetin 3-O-arabinopyranoside Negative polarity at 40 CE

1.130 Quercetin 3-O-arabinopyranoside Negative polarity at 60 CE

1.131 Quercetin 3-O-arabinopyranoside Negative polarity at 80 CE

1.132 Quercetin 3-O-galactoside Negative polarity at 40 CE

1.133 Quercetin 3-O-glucofuranoside Negative polarity at 20 CE

1.134 Quercetin 3-O-glucofuranoside Negative polarity at 40 CE

1.135 Quercetin 3-O-glucoside Negative polarity at 20 CE

1.136 Quercetin 3-O-glucoside Negative polarity at 40 CE

1.137 Quercetin 3-O-glucuronide Negative polarity at 20 CE

1.138 Quercetin 3-O-glucuronide Negative polarity at 40 CE

1.139 Quercetin 3-O-rhamnoside Negative polarity at 20 CE

1.140 Quercetin 3-O-rhamnoside Negative polarity at 40 CE

1.141 Quercetin 3-O-rutinoside Negative polarity at 20 CE

1.142 Quercetin 3-O-rutinoside Negative polarity at 40 CE

1.143 Quercetin 3-O-sophoroside Negative polarity at 40 CE

1.144 Quercetin Negative polarity at 40 CE

1.145 Quinic acid Negative polarity at 20 CE

1.146 Quinic acid Negative polarity at 40 CE

1.147 Salicylic acid Negative polarity at 20 CE

1.148 Saponaretin 7-O-glucoside Negative polarity at 20 CE

1.149 Saponaretin 7-O-glucoside Negative polarity at 40 CE

1.150 Saponaretin 7-O-glucoside Negative polarity at 60 CE

1.151 Saponaretin 7-O-glucoside Negative polarity at 80 CE

1.152 Scopoletin Negative polarity at 20 CE

1.153 Scopoletin Negative polarity at 40 CE

1.154 Scopoletin Negative polarity at 60 CE

1.155 Scopoletin Negative polarity at 80 CE

1.156 Sinapic acid Negative polarity at 20 CE

1.157 Sinapic acid Negative polarity at 40 CE

1.158 Sorbitol Negative polarity at 20 CE

1.159 Sorbitol Negative polarity at 40 CE

1.160 Sucrose Negative polarity at 20 CE

1.161 Sucrose Negative polarity at 40 CE

1.162 Trilobatin Negative polarity at 20 CE

1.163 Trilobatin Negative polarity at 40 CE

1.164 Ursolic acid Negative polarity at 20 CE

1.165 Ursolic acid Negative polarity at 40 CE

1.166 Vanillic acid Negative polarity at 20 CE

1.167 Vanillic acid Negative polarity at 40 CE

1.168 Vanillyl alcohol Negative polarity at 20 CE

2 Positive polarity

2.1 2,3-Dihydroxybenzoic acid Positive polarity at 20 CE

2.2 2,3-Dihydroxybenzoic acid Positive polarity at 40 CE

2.3 2,4,6-Trihydroxybenzaldehyde Positive polarity at 20 CE

2.4 2,4,6-Trihydroxybenzaldehyde Positive polarity at 40 CE

2.5 2,5-Dihydroxybenzoic acid Positive polarity at 20 CE

2.6 2,5-Dihydroxybenzoic acid Positive polarity at 40 CE

2.7 2,6-Dihydroxybenzoic acid Positive polarity at 20 CE

2.8 2,6-Dihydroxybenzoic acid Positive polarity at 40 CE

2.9 3-Hydroxybenzaldehyde Positive polarity at 20 CE

2.10 3-Hydroxybenzaldehyde Positive polarity at 40 CE

2.11 3-O-Caffeoylquinic acid (IUPAC) Positive polarity at 20 CE

2.12 3-O-Caffeoylquinic acid (IUPAC) Positive polarity at 40 CE

2.13 3-O-methyl Quercetin Positive polarity at 20 CE

2.14 3-O-Methyl quercetin Positive polarity at 20 CE

2.15 3-O-methyl Quercetin Positive polarity at 40 CE

2.16 3-O-Methyl quercetin Positive polarity at 40 CE

2.17 3-O-methyl Quercetin Positive polarity at 60 CE

2.18 3-O-methyl Quercetin Positive polarity at 80 CE

2.19 3,4-Dihydroxybenzoic acid Positive polarity at 20 CE

2.20 3,4-Dihydroxybenzoic acid Positive polarity at 40 CE

2.21 4-Hydroxybenzaldehyde Positive polarity at 20 CE

2.22 4-O-Caffeoylquinic acid (IUPAC) Positive polarity at 20 CE

2.23 4-O-Caffeoylquinic acid (IUPAC) Positive polarity at 40 CE

2.24 4prime-O-Methyl kaempferol Positive polarity at 20 CE

2.25 4prime-O-Methyl kaempferol Positive polarity at 40 CE

2.26 4prime-O-Methyl quercetin Positive polarity at 20 CE

2.27 4prime-O-Methyl quercetin Positive polarity at 40 CE

2.28 4prime-O-Methyl quercetin Positive polarity at 60 CE

2.29 4prime-O-Methyl quercetin Positive polarity at 80 CE

2.30 5-O-Caffeoylquinic acid (IUPAC) Positive polarity at 20 CE

2.31 5-O-Caffeoylquinic acid (IUPAC) Positive polarity at 40 CE

2.32 6-Hydroxy-7-methoxycoumarin Positive polarity at 20 CE

2.33 6-Hydroxy-7-methoxycoumarin Positive polarity at 40 CE

2.34 6-Hydroxy-7-methoxycoumarin Positive polarity at 60 CE

2.35 6-Hydroxy-7-methoxycoumarin Positive polarity at 80 CE

2.36 6,7-Dihydroxycoumarin Positive polarity at 20 CE

2.37 6,7-Dihydroxycoumarin Positive polarity at 40 CE

2.38 6,7-Dihydroxycoumarin Positive polarity at 60 CE

2.39 6,7-Dihydroxycoumarin Positive polarity at 80 CE

2.40 Apigenin Positive polarity at 20 CE

2.41 Apigenin Positive polarity at 40 CE

2.42 Apigenin Positive polarity at 60 CE

2.43 Apigenin Positive polarity at 80 CE

2.44 Ascorbic acid Positive polarity at 20 CE

2.45 Ascorbic acid Positive polarity at 40 CE

2.46 Caffeic acid Positive polarity at 20 CE

2.47 Caffeic acid Positive polarity at 40 CE

2.48 Catechin Positive polarity at 20 CE

2.49 Catechin Positive polarity at 40 CE

2.50 Cinnamic acid Positive polarity at 20 CE

2.51 Cinnamic acid Positive polarity at 40 CE

2.52 Corosolic acid Positive polarity at 20 CE

2.53 Ellagic acid Positive polarity at 20 CE

2.54 Ellagic acid Positive polarity at 40 CE

2.55 Epicatechin Positive polarity at 20 CE

2.56 Epicatechin Positive polarity at 40 CE

2.57 Eriodictyol 7-O-glucoside Positive polarity at 20 CE

2.58 Eriodictyol 7-O-glucoside Positive polarity at 40 CE

2.59 Eriodictyol 7-O-glucoside Positive polarity at 60 CE

2.60 Eriodictyol 7-O-glucoside Positive polarity at 80 CE

2.61 Eriodictyol 7-O-neohesperidoside Positive polarity at 20 CE

2.62 Eriodictyol 7-O-neohesperidoside Positive polarity at 40 CE

2.63 Eriodictyol 7-O-rutinoside Positive polarity at 20 CE

2.64 Eriodictyol 7-O-rutinoside Positive polarity at 40 CE

2.65 Ferulic acid Positive polarity at 20 CE

2.66 Ferulic acid Positive polarity at 40 CE

2.67 Fisetin Positive polarity at 20 CE

2.68 Fisetin Positive polarity at 40 CE

2.69 Gallic acid Positive polarity at 20 CE

2.70 Gallic acid Positive polarity at 40 CE

2.71 Herbacetin Positive polarity at 20 CE

2.72 Herbacetin Positive polarity at 40 CE

2.73 Isoquercitroside Positive polarity at 20 CE

2.74 Isoquercitroside Positive polarity at 40 CE

2.75 Isorhamnetin 3-O-rutinoside Positive polarity at 20 CE

2.76 Isorhamnetin 3-O-rutinoside Positive polarity at 40 CE

2.77 Kaempferol 3-O-glucoside Positive polarity at 20 CE

2.78 Kaempferol 3-O-glucoside Positive polarity at 40 CE

2.79 Kaempferol 3-O-rutinoside Positive polarity at 20 CE

2.80 Kaempferol 3-O-rutinoside Positive polarity at 40 CE

2.81 Kaempferol Positive polarity at 20 CE

2.82 Kaempferol Positive polarity at 40 CE

2.83 Melezitose Positive polarity at 20 CE

2.84 Melezitose Positive polarity at 40 CE

2.85 Naringenin Positive polarity at 20 CE

2.86 Naringenin Positive polarity at 40 CE

2.87 Naringin Positive polarity at 20 CE

2.88 Naringin Positive polarity at 40 CE

2.89 p-Coumaric acid Positive polarity at 20 CE

2.90 p-Coumaric acid Positive polarity at 40 CE

2.91 Phloretin Positive polarity at 20 CE

2.92 Phloretin Positive polarity at 40 CE

2.93 Phloridzin Positive polarity at 20 CE

2.94 Phloridzin Positive polarity at 40 CE

2.95 Procyanidin A2 Positive polarity at 20 CE

2.96 Procyanidin A2 Positive polarity at 40 CE

2.97 Procyanidin B1 Positive polarity at 20 CE

2.98 Procyanidin B1 Positive polarity at 40 CE

2.99 Procyanidin B2 Positive polarity at 20 CE

2.100 Procyanidin B2 Positive polarity at 40 CE

2.101 Procyanidin B3 Positive polarity at 20 CE

2.102 Procyanidin B3 Positive polarity at 40 CE

2.103 Procyanidin C1 Positive polarity at 20 CE

2.104 Procyanidin C1 Positive polarity at 40 CE

2.105 Procyanidin Positive polarity at 20 CE

2.106 Procyanidin Positive polarity at 40 CE

2.107 Quercetin 3-O-arabinofuranoside Positive polarity at 20 CE

2.108 Quercetin 3-O-arabinofuranoside Positive polarity at 40 CE

2.109 Quercetin 3-O-arabinofuranoside Positive polarity at 60 CE

2.110 Quercetin 3-O-arabinofuranoside Positive polarity at 80 CE

2.111 Quercetin 3-O-arabinopyranoside Positive polarity at 20 CE

2.112 Quercetin 3-O-arabinopyranoside Positive polarity at 40 CE

2.113 Quercetin 3-O-arabinopyranoside Positive polarity at 60 CE

2.114 Quercetin 3-O-arabinopyranoside Positive polarity at 80 CE

2.115 Quercetin 3-O-galactoside Positive polarity at 40 CE

2.116 Quercetin 3-O-glucofuranoside Positive polarity at 20 CE

2.117 Quercetin 3-O-glucofuranoside Positive polarity at 40 CE

2.118 Quercetin 3-O-glucoside Positive polarity at 20 CE

2.119 Quercetin 3-O-glucoside Positive polarity at 40 CE

2.120 Quercetin 3-O-glucuronide Positive polarity at 20 CE

2.121 Quercetin 3-O-glucuronide Positive polarity at 40 CE

2.122 Quercetin 3-O-rhamnoside Positive polarity at 20 CE

2.123 Quercetin 3-O-rhamnoside Positive polarity at 40 CE

2.124 Quercetin 3-O-rutinoside Positive polarity at 20 CE

2.125 Quercetin 3-O-rutinoside Positive polarity at 40 CE

2.126 Quercetin 3-O-sophoroside Positive polarity at 20 CE

2.127 Quercetin 3-O-sophoroside Positive polarity at 40 CE

2.128 Quercetin Positive polarity at 40 CE

2.129 Quinic acid Positive polarity at 20 CE

2.130 Quinic acid Positive polarity at 40 CE

2.131 Salicylic acid Positive polarity at 20 CE

2.132 Salicylic acid Positive polarity at 40 CE

2.133 Saponaretin 7-O-glucoside Positive polarity at 20 CE

2.134 Saponaretin 7-O-glucoside Positive polarity at 40 CE

2.135 Saponaretin 7-O-glucoside Positive polarity at 60 CE

2.136 Saponaretin 7-O-glucoside Positive polarity at 80 CE

2.137 Scopoletin Positive polarity at 20 CE

2.138 Scopoletin Positive polarity at 40 CE

2.139 Scopoletin Positive polarity at 60 CE

2.140 Scopoletin Positive polarity at 80 CE

2.141 Sinapic acid Positive polarity at 20 CE

2.142 Sinapic acid Positive polarity at 40 CE

2.143 Sorbitol Positive polarity at 20 CE

2.144 Sorbitol Positive polarity at 40 CE

2.145 Sucrose Positive polarity at 20 CE

2.146 Sucrose Positive polarity at 40 CE

2.147 Trilobatin Positive polarity at 20 CE

2.148 Trilobatin Positive polarity at 40 CE

2.149 Vanillic acid Positive polarity at 20 CE

2.150 Vanillic acid Positive polarity at 40 CE

2.151 Vanillyl alcohol Positive polarity at 20 CE

2.152 Vanillyl alcohol Positive polarity at 40 CE